FMO DATABASE

FMODB ID: 2JK8R

Calculation Name: 1HU3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HU3

Chain ID: A

ChEMBL ID:

UniProt ID: O43432

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2454473.272484
FMO2-HF: Nuclear repulsion	2368506.536645
FMO2-HF: Total energy	-85966.735839
FMO2-MP2: Total energy	-86210.029807

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.901	-0.217	7.505	-3.472	-4.717	-0.028

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	746	PRO	0	0.032	0.009	3.907	-1.132	0.020	-0.002	-0.456	-0.694	0.000
4	A	747	GLU	-1	-0.766	-0.849	2.387	-1.154	-0.479	0.967	-0.621	-1.021	0.002
5	A	748	ASN	0	-0.005	-0.004	2.039	-5.582	-6.842	6.541	-2.379	-2.902	-0.030
6	A	749	ILE	0	0.032	0.019	4.625	1.170	1.287	-0.001	-0.016	-0.100	0.000
7	A	750	LYS	1	0.947	0.959	7.344	1.675	1.675	0.000	0.000	0.000	0.000
8	A	751	THR	0	-0.016	-0.002	5.988	0.501	0.501	0.000	0.000	0.000	0.000
9	A	752	GLN	0	0.028	0.043	8.404	0.548	0.548	0.000	0.000	0.000	0.000
10	A	753	GLU	-1	-0.889	-0.954	10.549	-0.682	-0.682	0.000	0.000	0.000	0.000
11	A	754	LEU	0	-0.051	-0.012	11.538	0.169	0.169	0.000	0.000	0.000	0.000
12	A	755	PHE	0	0.011	-0.012	10.829	0.113	0.113	0.000	0.000	0.000	0.000
13	A	756	ARG	1	0.905	0.951	14.073	0.734	0.734	0.000	0.000	0.000	0.000
14	A	757	LYS	1	0.883	0.942	15.306	0.563	0.563	0.000	0.000	0.000	0.000
15	A	758	VAL	0	0.014	0.003	16.980	0.061	0.061	0.000	0.000	0.000	0.000
16	A	759	ARG	1	0.863	0.894	17.456	0.450	0.450	0.000	0.000	0.000	0.000
17	A	760	SER	0	-0.010	-0.003	20.105	0.051	0.051	0.000	0.000	0.000	0.000
18	A	761	ILE	0	-0.049	-0.020	20.794	0.032	0.032	0.000	0.000	0.000	0.000
19	A	762	LEU	0	-0.025	-0.025	21.043	0.025	0.025	0.000	0.000	0.000	0.000
20	A	763	ASN	0	0.022	0.016	23.278	0.022	0.022	0.000	0.000	0.000	0.000
21	A	764	LYS	1	0.859	0.946	25.068	0.257	0.257	0.000	0.000	0.000	0.000
22	A	765	LEU	0	0.039	0.032	28.912	0.005	0.005	0.000	0.000	0.000	0.000
23	A	766	THR	0	-0.042	-0.045	31.911	0.014	0.014	0.000	0.000	0.000	0.000
24	A	767	PRO	0	-0.030	-0.003	31.183	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	768	GLN	0	0.051	0.041	27.501	0.013	0.013	0.000	0.000	0.000	0.000
26	A	769	MET	0	0.018	0.010	30.919	0.000	0.000	0.000	0.000	0.000	0.000
27	A	770	PHE	0	0.061	-0.004	29.539	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	771	ASN	0	0.037	0.016	30.430	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	772	GLN	0	0.031	0.016	30.394	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	773	LEU	0	-0.010	0.011	25.514	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	774	MET	0	0.071	0.024	25.818	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	775	LYS	1	0.930	0.984	25.793	0.147	0.147	0.000	0.000	0.000	0.000
33	A	776	GLN	0	-0.007	-0.008	24.087	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	777	VAL	0	0.016	-0.004	21.124	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	778	SER	0	-0.071	-0.047	20.894	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	779	GLY	0	0.036	0.036	21.072	0.000	0.000	0.000	0.000	0.000	0.000
37	A	780	LEU	0	-0.077	-0.032	16.953	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	781	THR	0	0.016	0.001	13.060	0.026	0.026	0.000	0.000	0.000	0.000
39	A	782	VAL	0	-0.014	-0.015	13.104	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	783	ASP	-1	-0.773	-0.851	9.880	-0.556	-0.556	0.000	0.000	0.000	0.000
41	A	784	THR	0	0.028	0.006	7.890	0.154	0.154	0.000	0.000	0.000	0.000
42	A	785	GLU	-1	-0.772	-0.846	11.000	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	786	GLU	-1	-0.849	-0.932	8.312	-0.524	-0.524	0.000	0.000	0.000	0.000
44	A	787	ARG	1	0.787	0.840	5.899	1.499	1.499	0.000	0.000	0.000	0.000
45	A	788	LEU	0	0.027	-0.001	11.234	0.008	0.008	0.000	0.000	0.000	0.000
46	A	789	LYS	1	0.862	0.933	12.970	0.415	0.415	0.000	0.000	0.000	0.000
47	A	790	GLY	0	0.013	0.016	13.345	0.012	0.012	0.000	0.000	0.000	0.000
48	A	791	VAL	0	0.008	-0.003	14.351	0.026	0.026	0.000	0.000	0.000	0.000
49	A	792	ILE	0	-0.013	-0.005	16.594	0.035	0.035	0.000	0.000	0.000	0.000
50	A	793	ASP	-1	-0.807	-0.904	17.029	-0.252	-0.252	0.000	0.000	0.000	0.000
51	A	794	LEU	0	-0.018	0.000	15.432	0.021	0.021	0.000	0.000	0.000	0.000
52	A	795	VAL	0	-0.005	-0.008	19.381	0.026	0.026	0.000	0.000	0.000	0.000
53	A	796	PHE	0	-0.015	-0.024	22.197	0.025	0.025	0.000	0.000	0.000	0.000
54	A	797	GLU	-1	-0.872	-0.901	19.360	-0.329	-0.329	0.000	0.000	0.000	0.000
55	A	798	LYS	1	0.841	0.905	23.601	0.214	0.214	0.000	0.000	0.000	0.000
56	A	799	ALA	0	-0.024	-0.010	25.519	0.016	0.016	0.000	0.000	0.000	0.000
57	A	800	ILE	0	-0.092	-0.048	27.087	0.017	0.017	0.000	0.000	0.000	0.000
58	A	801	ASP	-1	-0.882	-0.920	27.329	-0.167	-0.167	0.000	0.000	0.000	0.000
59	A	802	GLU	-1	-0.791	-0.885	29.243	-0.157	-0.157	0.000	0.000	0.000	0.000
60	A	803	PRO	0	0.031	0.023	31.453	0.002	0.002	0.000	0.000	0.000	0.000
61	A	804	SER	0	-0.015	0.007	33.096	0.005	0.005	0.000	0.000	0.000	0.000
62	A	805	PHE	0	0.007	0.011	31.554	0.007	0.007	0.000	0.000	0.000	0.000
63	A	806	SER	0	0.002	-0.015	30.625	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	807	VAL	0	0.030	0.011	31.183	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	808	ALA	0	0.023	0.027	30.495	0.001	0.001	0.000	0.000	0.000	0.000
66	A	809	TYR	0	0.007	-0.011	26.604	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	810	ALA	0	0.025	0.022	26.845	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	811	ASN	0	-0.009	-0.034	28.728	0.004	0.004	0.000	0.000	0.000	0.000
69	A	812	MET	0	0.013	0.027	20.791	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	813	CYS	0	-0.029	-0.013	24.171	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	814	ARG	1	0.933	0.963	25.225	0.105	0.105	0.000	0.000	0.000	0.000
72	A	815	CYS	0	-0.032	0.001	24.965	0.009	0.009	0.000	0.000	0.000	0.000
73	A	816	LEU	0	0.014	-0.001	18.802	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	817	VAL	0	-0.061	-0.020	21.900	0.003	0.003	0.000	0.000	0.000	0.000
75	A	818	THR	0	-0.060	-0.032	24.409	0.020	0.020	0.000	0.000	0.000	0.000
76	A	819	LEU	0	-0.002	0.001	18.397	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	820	LYS	1	0.848	0.914	19.112	0.031	0.031	0.000	0.000	0.000	0.000
78	A	821	VAL	0	0.021	0.018	14.215	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	822	PRO	0	-0.011	-0.009	13.076	0.027	0.027	0.000	0.000	0.000	0.000
80	A	832	ASN	0	0.005	-0.012	18.272	0.002	0.002	0.000	0.000	0.000	0.000
81	A	833	PHE	0	0.092	0.040	20.379	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	834	ARG	1	0.953	0.952	22.159	0.070	0.070	0.000	0.000	0.000	0.000
83	A	835	LYS	1	0.871	0.937	18.416	0.025	0.025	0.000	0.000	0.000	0.000
84	A	836	LEU	0	-0.006	-0.002	17.538	0.000	0.000	0.000	0.000	0.000	0.000
85	A	837	LEU	0	0.031	0.021	21.225	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	838	LEU	0	0.052	0.036	24.165	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	839	ASN	0	0.017	0.007	20.963	0.006	0.006	0.000	0.000	0.000	0.000
88	A	840	ARG	1	0.812	0.902	20.723	0.186	0.186	0.000	0.000	0.000	0.000
89	A	841	CYS	0	-0.030	-0.014	23.314	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	842	GLN	0	0.049	0.009	26.726	0.002	0.002	0.000	0.000	0.000	0.000
91	A	843	LYS	1	0.862	0.943	18.884	0.222	0.222	0.000	0.000	0.000	0.000
92	A	844	GLU	-1	-0.810	-0.879	25.086	-0.140	-0.140	0.000	0.000	0.000	0.000
93	A	845	PHE	0	0.076	0.015	27.932	0.003	0.003	0.000	0.000	0.000	0.000
94	A	846	GLU	-1	-0.835	-0.912	27.706	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	847	LYS	1	0.808	0.913	26.462	0.109	0.109	0.000	0.000	0.000	0.000
96	A	848	ASP	-1	-0.854	-0.911	29.208	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	849	LYS	1	0.801	0.895	31.945	0.050	0.050	0.000	0.000	0.000	0.000
98	A	850	ALA	0	-0.011	0.015	30.814	0.004	0.004	0.000	0.000	0.000	0.000
99	A	881	ALA	0	0.097	0.037	38.751	0.001	0.001	0.000	0.000	0.000	0.000
100	A	882	LYS	1	0.967	0.986	36.454	0.043	0.043	0.000	0.000	0.000	0.000
101	A	883	ASP	-1	-0.882	-0.934	38.301	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	884	LYS	1	1.026	1.001	35.503	0.082	0.082	0.000	0.000	0.000	0.000
103	A	885	ALA	0	-0.011	-0.004	35.169	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	886	ARG	1	0.848	0.923	35.641	0.047	0.047	0.000	0.000	0.000	0.000
105	A	887	ARG	1	0.834	0.910	37.198	0.061	0.061	0.000	0.000	0.000	0.000
106	A	888	ARG	1	0.902	0.942	26.023	0.134	0.134	0.000	0.000	0.000	0.000
107	A	889	SER	0	0.009	-0.003	33.292	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	890	ILE	0	0.020	0.016	34.899	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	891	GLY	0	0.020	0.007	34.038	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	892	ASN	0	0.026	0.000	29.689	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	893	ILE	0	0.003	-0.001	32.120	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	894	LYS	1	0.863	0.940	34.944	0.100	0.100	0.000	0.000	0.000	0.000
113	A	895	PHE	0	-0.009	-0.016	26.277	0.001	0.001	0.000	0.000	0.000	0.000
114	A	896	ILE	0	0.027	0.000	29.392	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	897	GLY	0	0.076	0.024	32.046	0.004	0.004	0.000	0.000	0.000	0.000
116	A	898	GLU	-1	-0.857	-0.918	32.666	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	899	LEU	0	-0.013	-0.013	27.635	0.001	0.001	0.000	0.000	0.000	0.000
118	A	900	PHE	0	0.005	-0.003	31.518	0.003	0.003	0.000	0.000	0.000	0.000
119	A	901	LYS	1	0.873	0.929	34.380	0.084	0.084	0.000	0.000	0.000	0.000
120	A	902	LEU	0	-0.066	-0.024	31.332	0.002	0.002	0.000	0.000	0.000	0.000
121	A	903	LYS	1	0.872	0.949	32.769	0.056	0.056	0.000	0.000	0.000	0.000
122	A	904	MET	0	-0.062	-0.021	27.973	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	905	LEU	0	-0.043	-0.018	28.109	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	906	THR	0	0.052	0.023	31.546	0.001	0.001	0.000	0.000	0.000	0.000
125	A	907	GLU	-1	-0.815	-0.928	34.243	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	908	ALA	0	-0.041	-0.014	34.715	0.000	0.000	0.000	0.000	0.000	0.000
127	A	909	ILE	0	0.029	0.011	30.934	0.000	0.000	0.000	0.000	0.000	0.000
128	A	910	MET	0	0.021	0.039	34.144	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	911	HIS	0	0.015	0.025	37.008	0.001	0.001	0.000	0.000	0.000	0.000
130	A	912	ASP	-1	-0.892	-0.936	34.455	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	913	CYS	0	-0.080	-0.041	35.037	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	914	VAL	0	0.018	0.008	37.386	0.000	0.000	0.000	0.000	0.000	0.000
133	A	915	VAL	0	0.028	0.015	39.884	0.001	0.001	0.000	0.000	0.000	0.000
134	A	916	LYS	1	0.799	0.893	35.962	0.062	0.062	0.000	0.000	0.000	0.000
135	A	917	LEU	0	-0.039	-0.027	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	918	LEU	0	0.009	-0.001	41.782	0.001	0.001	0.000	0.000	0.000	0.000
137	A	919	LYS	1	0.814	0.926	36.998	0.050	0.050	0.000	0.000	0.000	0.000
138	A	920	ASN	0	-0.099	-0.064	40.646	0.000	0.000	0.000	0.000	0.000	0.000
139	A	921	HIS	0	0.080	0.048	44.194	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	922	ASP	-1	-0.756	-0.859	44.223	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	923	GLU	-1	-0.752	-0.865	46.682	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	924	GLU	-1	-0.826	-0.910	41.786	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	925	SER	0	-0.048	-0.043	42.542	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	926	LEU	0	0.036	0.022	43.534	0.000	0.000	0.000	0.000	0.000	0.000
145	A	927	GLU	-1	-0.747	-0.827	45.410	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	928	CYS	0	-0.057	-0.033	40.365	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	929	LEU	0	0.004	0.009	42.996	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	930	CYS	0	0.011	0.005	44.449	0.001	0.001	0.000	0.000	0.000	0.000
149	A	931	ARG	1	0.870	0.927	43.766	0.060	0.060	0.000	0.000	0.000	0.000
150	A	932	LEU	0	-0.026	0.004	38.999	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	933	LEU	0	0.021	-0.005	42.687	0.000	0.000	0.000	0.000	0.000	0.000
152	A	934	THR	0	0.017	-0.001	45.530	0.002	0.002	0.000	0.000	0.000	0.000
153	A	935	THR	0	-0.099	-0.056	41.657	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	936	ILE	0	-0.031	-0.028	38.933	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	937	GLY	0	0.033	0.019	42.928	0.001	0.001	0.000	0.000	0.000	0.000
156	A	938	LYS	1	0.988	0.984	45.457	0.042	0.042	0.000	0.000	0.000	0.000
157	A	939	ASP	-1	-0.898	-0.932	40.930	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	940	LEU	0	-0.051	-0.028	39.487	0.002	0.002	0.000	0.000	0.000	0.000
159	A	941	ASP	-1	-0.768	-0.859	43.121	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	942	PHE	0	0.118	0.065	44.062	0.002	0.002	0.000	0.000	0.000	0.000
161	A	943	GLU	-1	-0.782	-0.910	46.534	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	944	LYS	1	0.826	0.913	45.472	0.017	0.017	0.000	0.000	0.000	0.000
163	A	945	ALA	0	-0.057	-0.019	44.020	0.001	0.001	0.000	0.000	0.000	0.000
164	A	946	LYS	1	0.850	0.936	45.859	0.025	0.025	0.000	0.000	0.000	0.000
165	A	947	PRO	0	0.082	0.047	48.512	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	948	ARG	1	0.898	0.947	42.198	0.027	0.027	0.000	0.000	0.000	0.000
167	A	949	MET	0	0.016	0.030	44.821	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	950	ASP	-1	-0.790	-0.894	48.207	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	951	GLN	0	-0.048	-0.006	47.896	0.000	0.000	0.000	0.000	0.000	0.000
170	A	952	TYR	0	0.010	-0.028	42.638	0.000	0.000	0.000	0.000	0.000	0.000
171	A	953	PHE	0	0.018	-0.001	48.597	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	954	ASN	0	-0.009	-0.005	51.844	0.001	0.001	0.000	0.000	0.000	0.000
173	A	955	GLN	0	-0.027	-0.016	47.066	0.000	0.000	0.000	0.000	0.000	0.000
174	A	956	MET	0	-0.012	-0.006	49.497	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	957	GLU	-1	-0.777	-0.855	52.154	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	958	LYS	1	0.889	0.924	54.493	0.021	0.021	0.000	0.000	0.000	0.000
177	A	959	ILE	0	-0.047	-0.032	49.811	0.000	0.000	0.000	0.000	0.000	0.000
178	A	960	VAL	0	-0.012	-0.001	54.163	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	961	LYS	1	0.776	0.873	56.749	0.022	0.022	0.000	0.000	0.000	0.000
180	A	962	GLU	-1	-0.809	-0.886	56.808	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	963	ARG	1	0.937	0.971	57.364	0.023	0.023	0.000	0.000	0.000	0.000
182	A	964	LYS	1	0.842	0.923	53.328	0.030	0.030	0.000	0.000	0.000	0.000
183	A	965	THR	0	0.031	0.015	52.170	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	966	SER	0	-0.003	-0.026	53.616	0.002	0.002	0.000	0.000	0.000	0.000
185	A	967	SER	0	0.010	-0.005	56.320	0.000	0.000	0.000	0.000	0.000	0.000
186	A	968	ARG	1	0.865	0.913	48.739	0.050	0.050	0.000	0.000	0.000	0.000
187	A	969	ILE	0	0.029	0.010	49.541	0.000	0.000	0.000	0.000	0.000	0.000
188	A	970	ARG	1	0.860	0.942	53.116	0.030	0.030	0.000	0.000	0.000	0.000
189	A	971	PHE	0	0.062	0.019	56.012	0.001	0.001	0.000	0.000	0.000	0.000
190	A	972	MET	0	-0.020	-0.004	49.241	0.000	0.000	0.000	0.000	0.000	0.000
191	A	973	LEU	0	0.015	-0.014	49.798	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	974	GLN	0	-0.023	-0.023	52.876	0.001	0.001	0.000	0.000	0.000	0.000
193	A	975	ASP	-1	-0.895	-0.927	53.396	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	976	VAL	0	-0.003	-0.007	49.243	0.000	0.000	0.000	0.000	0.000	0.000
195	A	977	ILE	0	-0.061	-0.034	52.292	0.001	0.001	0.000	0.000	0.000	0.000
196	A	978	ASP	-1	-0.841	-0.921	54.835	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	979	LEU	0	0.010	0.001	51.085	0.001	0.001	0.000	0.000	0.000	0.000
198	A	980	ARG	1	0.704	0.823	50.754	0.028	0.028	0.000	0.000	0.000	0.000
199	A	981	LEU	0	-0.017	-0.008	53.831	0.001	0.001	0.000	0.000	0.000	0.000
200	A	982	CYS	0	-0.042	-0.008	56.906	0.001	0.001	0.000	0.000	0.000	0.000
201	A	983	ASN	0	-0.047	-0.031	54.864	0.000	0.000	0.000	0.000	0.000	0.000
202	A	984	TRP	0	-0.065	-0.062	48.271	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	985	VAL	0	-0.072	-0.020	52.175	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	986	SER	0	0.018	0.010	53.878	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)